7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one

C22H24N2O7 — CID 4891291

IUPAC7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESCOCCN(CCOC)Cc1c(O)ccc2c1OC(=Cc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C22H24N2O7/c1-29-11-9-23(10-12-30-2)14-18-19(25)8-7-17-21(26)20(31-22(17)18)13-15-3-5-16(6-4-15)24(27)28/h3-8,13,25H,9-12,14H2,1-2H3
InChIKeyBYUJJPSWOIKGMF-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.01
Rot. Bonds10

About 7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one

7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 4891291) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is 7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
PubChem CID4891291
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESCOCCN(CCOC)Cc1c(O)ccc2c1OC(=Cc1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C22H24N2O7/c1-29-11-9-23(10-12-30-2)14-18-19(25)8-7-17-21(26)20(31-22(17)18)13-15-3-5-16(6-4-15)24(27)28/h3-8,13,25H,9-12,14H2,1-2H3
InChIKeyBYUJJPSWOIKGMF-UHFFFAOYSA-N
XLogP3.01
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidene-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-1-benzofuran-3-one
CID 2039033
7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 4891200
(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 2029252
7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 4894294
6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4897073
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7243182
(2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 35494389
2-[[2-[(4-bromophenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl-(cyanomethyl)amino]acetonitrile
CID 4889056
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243211
7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7197789
(2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 2030562
(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 2030564

Frequently Asked Questions

What is the IUPAC name of 7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one (CID 4891291) is 7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one is COCCN(CCOC)Cc1c(O)ccc2c1OC(=Cc1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of 7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is BYUJJPSWOIKGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-29-11-9-23(10-12-30-2)14-18-19(25)8-7-17-21(26)20(31-22(17)18)13-15-3-5-16(6-4-15)24(27)28/h3-8,13,25H,9-12,14H2,1-2H3.
What are the key properties of 7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one?
7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 428.44 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 4891291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).